4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol

C12H15ClO4 — CID 171893991

IUPAC4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol
SMILESOC(CCCl)C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H15ClO4/c13-4-3-9(14)12(15)8-1-2-10-11(7-8)17-6-5-16-10/h1-2,7,9,12,14-15H,3-6H2
InChIKeyMRWALCJTSXZJKG-UHFFFAOYSA-N
MW258.70 g/mol
LogP1.48
Rot. Bonds4

About 4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol

4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol (PubChem CID 171893991) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol
PubChem CID171893991
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol
SMILESOC(CCCl)C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H15ClO4/c13-4-3-9(14)12(15)8-1-2-10-11(7-8)17-6-5-16-10/h1-2,7,9,12,14-15H,3-6H2
InChIKeyMRWALCJTSXZJKG-UHFFFAOYSA-N
XLogP1.48
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(4-chloro-1,2-dihydroxybutyl)-2,3-dihydrochromen-4-one
CID 171894531
1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol
CID 171862183
S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876075
4-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,2-diol
CID 171894537
3-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1,2-diol
CID 171860717
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol
CID 122470622
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
CID 45122033
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 65184600
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroxypropanamide
CID 171868354

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol?
The IUPAC name of 4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol (CID 171893991) is 4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol?
The canonical SMILES for 4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol is OC(CCCl)C(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol?
The InChIKey is MRWALCJTSXZJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c13-4-3-9(14)12(15)8-1-2-10-11(7-8)17-6-5-16-10/h1-2,7,9,12,14-15H,3-6H2.
What are the key properties of 4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol?
4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol has a molecular weight of 258.70 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol is sourced from PubChem (CID 171893991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).